REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2j0g_1_F DATA FIRST_RESID 77 DATA SEQUENCE PRTcKDLLDR GHFLSGWHTI YLPDCRPLTV LcDMDTDGGG WTVFQRRVDG DATA SEQUENCE SVDFYRDWAT YKQGFGSRLG EFWLGNDNIH ALTAQGTSEL RTDLVDFEDN DATA SEQUENCE YQFAKYRSFK VADEAEKYNL VLGAFVEGSA GDSLTFHNNQ SFSTKDQDND DATA SEQUENCE LNTGNcAVMF QGAWWYKNcH TSNLNGRYLR GTHGSFANGI NWKSGKGYNY DATA SEQUENCE SYKVSEMKVR PA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 77 P HA 0.000 nan 4.420 nan 0.000 0.216 77 P C 0.000 177.247 177.300 -0.088 0.000 1.155 77 P CA 0.000 62.991 63.100 -0.182 0.000 0.800 77 P CB 0.000 31.555 31.700 -0.241 0.000 0.726 78 R N 0.366 120.829 120.500 -0.061 0.000 2.394 78 R HA 0.338 4.680 4.340 0.003 0.000 0.220 78 R C -0.117 176.180 176.300 -0.006 0.000 0.887 78 R CA 0.902 57.004 56.100 0.004 0.000 1.034 78 R CB 0.595 30.883 30.300 -0.020 0.000 1.179 78 R HN 0.327 nan 8.270 nan 0.000 0.561 79 T N -3.951 110.573 114.554 -0.051 0.000 2.843 79 T HA 0.286 4.638 4.350 0.003 0.000 0.302 79 T C 0.753 175.384 174.700 -0.114 0.000 1.232 79 T CA -0.803 61.257 62.100 -0.068 0.000 1.009 79 T CB 1.346 70.163 68.868 -0.084 0.000 1.254 79 T HN 0.030 nan 8.240 nan 0.000 0.504 80 c N 0.650 119.178 118.600 -0.119 0.000 2.411 80 c HA -0.003 4.569 4.570 0.003 0.000 0.279 80 c C 2.716 176.683 174.090 -0.205 0.000 1.288 80 c CA 1.055 57.279 56.329 -0.174 0.000 1.764 80 c CB -1.181 41.255 42.510 -0.122 0.000 1.974 80 c HN 1.063 nan 8.230 nan 0.000 0.498 81 K N 1.706 121.990 120.400 -0.193 0.000 2.044 81 K HA -0.150 4.172 4.320 0.003 0.000 0.210 81 K C 1.498 177.990 176.600 -0.181 0.000 1.049 81 K CA 1.900 58.065 56.287 -0.204 0.000 0.927 81 K CB -0.646 31.731 32.500 -0.205 0.000 0.713 81 K HN 0.425 nan 8.250 nan 0.000 0.443 82 D N 0.170 120.471 120.400 -0.164 0.000 2.104 82 D HA -0.166 4.476 4.640 0.003 0.000 0.194 82 D C 2.038 178.226 176.300 -0.187 0.000 0.994 82 D CA 1.266 55.174 54.000 -0.153 0.000 0.830 82 D CB -0.241 40.478 40.800 -0.136 0.000 0.959 82 D HN 0.191 nan 8.370 nan 0.000 0.452 83 L N 0.257 121.328 121.223 -0.254 0.000 2.042 83 L HA -0.202 4.140 4.340 0.003 0.000 0.210 83 L C 2.465 179.167 176.870 -0.280 0.000 1.076 83 L CA 0.554 55.172 54.840 -0.371 0.000 0.749 83 L CB -0.320 41.381 42.059 -0.597 0.000 0.893 83 L HN 0.083 nan 8.230 nan 0.000 0.432 84 L N -0.072 120.990 121.223 -0.269 0.000 2.017 84 L HA -0.239 4.103 4.340 0.003 0.000 0.208 84 L C 1.959 178.666 176.870 -0.271 0.000 1.073 84 L CA 1.956 56.632 54.840 -0.273 0.000 0.745 84 L CB -0.712 41.228 42.059 -0.198 0.000 0.894 84 L HN 0.184 nan 8.230 nan 0.000 0.432 85 D N -0.388 119.901 120.400 -0.184 0.000 2.182 85 D HA -0.169 4.473 4.640 0.003 0.000 0.201 85 D C 2.149 178.368 176.300 -0.135 0.000 0.986 85 D CA 1.223 55.141 54.000 -0.136 0.000 0.847 85 D CB -0.109 40.627 40.800 -0.106 0.000 0.942 85 D HN 0.411 nan 8.370 nan 0.000 0.467 86 R N -0.927 119.494 120.500 -0.130 0.000 2.297 86 R HA 0.245 4.587 4.340 0.003 0.000 0.197 86 R C 1.029 177.270 176.300 -0.099 0.000 0.943 86 R CA 0.635 56.692 56.100 -0.072 0.000 1.038 86 R CB 0.575 30.863 30.300 -0.020 0.000 0.957 86 R HN 0.171 nan 8.270 nan 0.000 0.484 87 G N 1.004 109.637 108.800 -0.279 0.000 2.141 87 G HA2 -0.188 3.774 3.960 0.003 0.000 0.164 87 G HA3 -0.188 3.774 3.960 0.003 0.000 0.164 87 G C -0.775 173.752 174.900 -0.621 0.000 1.009 87 G CA -0.619 44.136 45.100 -0.575 0.000 0.677 87 G HN 0.370 nan 8.290 nan 0.000 0.508 88 H N 0.018 118.782 119.070 -0.511 0.000 2.969 88 H HA 0.525 5.085 4.556 0.007 0.000 0.269 88 H C 0.734 175.864 175.328 -0.330 0.000 1.223 88 H CA -0.677 55.200 56.048 -0.285 0.000 1.400 88 H CB 0.069 29.712 29.762 -0.199 0.000 1.500 88 H HN 0.192 nan 8.280 nan 0.000 0.486 89 F N 1.236 121.228 119.950 0.070 0.000 2.789 89 F HA 0.092 4.619 4.527 -0.001 0.000 0.300 89 F C 0.183 176.016 175.800 0.055 0.000 1.132 89 F CA -0.050 57.975 58.000 0.041 0.000 1.404 89 F CB 0.357 39.364 39.000 0.013 0.000 1.114 89 F HN 0.329 nan 8.300 nan 0.000 0.584 90 L N 0.197 121.562 121.223 0.236 0.000 2.272 90 L HA 0.310 4.652 4.340 0.003 0.000 0.289 90 L C 0.566 177.554 176.870 0.197 0.000 1.032 90 L CA -0.642 54.312 54.840 0.190 0.000 0.810 90 L CB 0.856 43.015 42.059 0.168 0.000 1.205 90 L HN -0.189 nan 8.230 nan 0.000 0.422 91 S N 1.934 117.717 115.700 0.138 0.000 2.558 91 S HA 0.552 5.024 4.470 0.003 0.000 0.291 91 S C 0.477 175.155 174.600 0.130 0.000 1.306 91 S CA 0.549 58.816 58.200 0.112 0.000 1.056 91 S CB 0.348 63.584 63.200 0.059 0.000 0.836 91 S HN 0.999 nan 8.310 nan 0.000 0.504 92 G N 1.376 110.238 108.800 0.104 0.000 2.327 92 G HA2 0.285 4.247 3.960 0.003 0.000 0.291 92 G HA3 0.285 4.247 3.960 0.003 0.000 0.291 92 G C -2.227 172.626 174.900 -0.079 0.000 1.290 92 G CA -1.130 43.985 45.100 0.024 0.000 0.857 92 G HN 0.585 nan 8.290 nan 0.000 0.520 93 W N 1.355 122.607 121.300 -0.080 0.000 2.416 93 W HA 0.655 5.315 4.660 -0.000 0.000 0.318 93 W C 0.105 176.501 176.519 -0.205 0.000 1.150 93 W CA 0.036 57.332 57.345 -0.081 0.000 1.392 93 W CB 0.683 30.079 29.460 -0.106 0.000 1.311 93 W HN 0.485 nan 8.180 nan 0.000 0.436 94 H N 0.064 119.200 119.070 0.111 0.000 2.621 94 H HA 0.421 4.978 4.556 0.003 0.000 0.360 94 H C 0.262 175.632 175.328 0.071 0.000 1.163 94 H CA -0.987 55.098 56.048 0.062 0.000 1.194 94 H CB 1.591 31.323 29.762 -0.049 0.000 1.649 94 H HN 0.156 nan 8.280 nan 0.000 0.532 95 T N 1.884 116.546 114.554 0.181 0.000 2.856 95 T HA 0.565 4.917 4.350 0.003 0.000 0.292 95 T C 0.117 174.919 174.700 0.170 0.000 0.980 95 T CA -0.641 61.535 62.100 0.127 0.000 1.091 95 T CB -0.206 68.704 68.868 0.070 0.000 0.936 95 T HN 0.568 nan 8.240 nan 0.000 0.503 96 I N 1.037 121.685 120.570 0.130 0.000 3.170 96 I HA 0.657 4.828 4.170 0.003 0.000 0.312 96 I C -1.488 174.775 176.117 0.243 0.000 1.085 96 I CA -1.986 59.461 61.300 0.245 0.000 0.999 96 I CB 1.966 40.030 38.000 0.107 0.000 1.233 96 I HN 0.613 nan 8.210 nan 0.000 0.467 97 Y N 2.228 122.513 120.300 -0.024 0.000 2.345 97 Y HA 0.579 5.130 4.550 0.002 0.000 0.331 97 Y C -0.235 175.650 175.900 -0.026 0.000 0.959 97 Y CA -1.020 57.068 58.100 -0.020 0.000 1.204 97 Y CB 1.494 39.942 38.460 -0.021 0.000 1.135 97 Y HN 0.301 nan 8.280 nan 0.000 0.477 98 L N 4.979 126.242 121.223 0.067 0.000 2.476 98 L HA 0.161 4.502 4.340 0.003 0.000 0.255 98 L C -1.112 175.776 176.870 0.030 0.000 1.218 98 L CA -1.603 53.253 54.840 0.027 0.000 0.819 98 L CB 0.133 42.188 42.059 -0.007 0.000 1.119 98 L HN 0.381 nan 8.230 nan 0.000 0.485 99 P HA -0.244 nan 4.420 nan 0.000 0.220 99 P C 0.522 177.829 177.300 0.013 0.000 1.155 99 P CA 1.776 64.876 63.100 -0.001 0.000 0.880 99 P CB -0.188 31.496 31.700 -0.026 0.000 0.790 100 D N -2.726 117.681 120.400 0.012 0.000 2.340 100 D HA 0.006 4.648 4.640 0.003 0.000 0.220 100 D C 0.632 176.949 176.300 0.029 0.000 1.039 100 D CA -0.375 53.636 54.000 0.018 0.000 0.866 100 D CB -1.027 39.782 40.800 0.014 0.000 0.913 100 D HN 0.159 nan 8.370 nan 0.000 0.523 101 C N -0.771 118.558 119.300 0.048 0.000 5.102 101 C HA -0.182 4.280 4.460 0.003 0.000 0.236 101 C C 0.627 175.620 174.990 0.005 0.000 1.316 101 C CA -0.418 58.650 59.018 0.083 0.000 1.394 101 C CB -2.410 25.384 27.740 0.089 0.000 1.902 101 C HN 0.453 nan 8.230 nan 0.000 0.644 102 R N 1.650 122.130 120.500 -0.032 0.000 2.502 102 R HA 0.230 4.572 4.340 0.003 0.000 0.292 102 R C -2.047 174.130 176.300 -0.206 0.000 0.998 102 R CA 0.025 56.071 56.100 -0.091 0.000 1.056 102 R CB 0.413 30.681 30.300 -0.053 0.000 0.939 102 R HN 0.424 nan 8.270 nan 0.000 0.411 103 P HA 0.099 nan 4.420 nan 0.000 0.280 103 P C -0.934 176.208 177.300 -0.264 0.000 1.244 103 P CA -0.018 62.747 63.100 -0.559 0.000 0.784 103 P CB 1.034 32.352 31.700 -0.636 0.000 0.913 104 L N 2.473 123.583 121.223 -0.188 0.000 2.470 104 L HA 0.320 4.662 4.340 0.003 0.000 0.268 104 L C -0.520 176.346 176.870 -0.007 0.000 0.964 104 L CA -0.418 54.379 54.840 -0.071 0.000 0.839 104 L CB 2.416 44.453 42.059 -0.038 0.000 1.276 104 L HN 0.258 nan 8.230 nan 0.000 0.403 105 T N 3.980 118.554 114.554 0.032 0.000 2.749 105 T HA 0.453 4.804 4.350 0.003 0.000 0.295 105 T C -0.133 174.732 174.700 0.276 0.000 0.936 105 T CA -0.238 61.944 62.100 0.135 0.000 1.060 105 T CB 1.011 69.944 68.868 0.109 0.000 0.904 105 T HN 0.434 nan 8.240 nan 0.000 0.500 106 V N 2.348 122.410 119.914 0.247 0.000 3.074 106 V HA 0.797 4.919 4.120 0.003 0.000 0.314 106 V C -0.730 175.153 176.094 -0.353 0.000 1.117 106 V CA -1.454 60.880 62.300 0.057 0.000 1.014 106 V CB 1.823 33.644 31.823 -0.002 0.000 1.057 106 V HN 0.624 nan 8.190 nan 0.000 0.438 107 L N 2.674 123.306 121.223 -0.985 0.000 2.265 107 L HA 0.666 5.008 4.340 0.003 0.000 0.288 107 L C -0.288 176.345 176.870 -0.394 0.000 1.058 107 L CA 0.273 54.431 54.840 -1.135 0.000 0.809 107 L CB 0.350 41.560 42.059 -1.414 0.000 1.179 107 L HN 0.929 nan 8.230 nan 0.000 0.429 108 c N 4.098 122.573 118.600 -0.208 0.000 2.264 108 c HA 0.355 4.926 4.570 0.003 0.000 0.324 108 c C -0.097 173.973 174.090 -0.033 0.000 1.267 108 c CA -0.837 55.443 56.329 -0.082 0.000 1.618 108 c CB 0.417 42.859 42.510 -0.113 0.000 2.278 108 c HN 0.740 nan 8.230 nan 0.000 0.499 109 D N 3.877 124.291 120.400 0.023 0.000 2.393 109 D HA 0.191 4.833 4.640 0.003 0.000 0.232 109 D C 0.711 177.078 176.300 0.112 0.000 1.192 109 D CA -0.231 53.805 54.000 0.059 0.000 0.882 109 D CB 0.651 41.485 40.800 0.057 0.000 1.038 109 D HN 0.349 nan 8.370 nan 0.000 0.499 110 M N 2.473 122.117 119.600 0.073 0.000 2.495 110 M HA 0.080 4.562 4.480 0.003 0.000 0.237 110 M C 0.959 177.316 176.300 0.096 0.000 1.131 110 M CA 0.305 55.650 55.300 0.074 0.000 1.032 110 M CB -0.257 32.387 32.600 0.072 0.000 1.513 110 M HN 0.369 nan 8.290 nan 0.000 0.488 111 D N 0.057 120.505 120.400 0.081 0.000 2.490 111 D HA 0.012 4.654 4.640 0.003 0.000 0.244 111 D C 0.011 176.326 176.300 0.026 0.000 0.979 111 D CA 0.648 54.675 54.000 0.045 0.000 0.924 111 D CB 0.623 41.429 40.800 0.009 0.000 1.075 111 D HN 0.067 nan 8.370 nan 0.000 0.488 112 T N 1.128 115.693 114.554 0.019 0.000 2.888 112 T HA 0.079 4.431 4.350 0.003 0.000 0.301 112 T C -0.272 174.470 174.700 0.070 0.000 1.001 112 T CA 0.255 62.318 62.100 -0.061 0.000 1.147 112 T CB 0.816 69.546 68.868 -0.229 0.000 0.931 112 T HN 0.232 nan 8.240 nan 0.000 0.541 113 D N 1.814 122.193 120.400 -0.034 0.000 2.697 113 D HA -0.206 4.436 4.640 0.003 0.000 0.235 113 D C 1.224 177.616 176.300 0.154 0.000 1.167 113 D CA 1.987 55.999 54.000 0.020 0.000 0.656 113 D CB -1.302 39.484 40.800 -0.023 0.000 1.025 113 D HN 1.099 nan 8.370 nan 0.000 0.419 114 G N -1.122 107.722 108.800 0.074 0.000 2.268 114 G HA2 0.072 4.034 3.960 0.003 0.000 0.240 114 G HA3 0.072 4.034 3.960 0.003 0.000 0.240 114 G C 1.413 176.340 174.900 0.044 0.000 1.010 114 G CA 0.746 45.872 45.100 0.043 0.000 0.618 114 G HN 1.923 nan 8.290 nan 0.000 0.516 115 G N -1.178 107.703 108.800 0.135 0.000 2.814 115 G HA2 0.481 4.443 3.960 0.003 0.000 0.677 115 G HA3 0.481 4.443 3.960 0.003 0.000 0.677 115 G C 1.404 176.226 174.900 -0.131 0.000 1.429 115 G CA 1.104 46.270 45.100 0.109 0.000 0.868 115 G HN 2.623 nan 8.290 nan 0.000 0.553 116 G N -1.922 106.810 108.800 -0.113 0.000 2.135 116 G HA2 -0.037 3.925 3.960 0.003 0.000 0.183 116 G HA3 -0.037 3.925 3.960 0.003 0.000 0.183 116 G C 0.160 174.869 174.900 -0.318 0.000 1.004 116 G CA 0.633 45.580 45.100 -0.254 0.000 0.677 116 G HN 1.512 nan 8.290 nan 0.000 0.512 117 W N 0.886 122.139 121.300 -0.078 0.000 2.417 117 W HA 0.620 5.281 4.660 0.002 0.000 0.317 117 W C 0.569 177.045 176.519 -0.072 0.000 1.121 117 W CA -0.472 56.833 57.345 -0.065 0.000 1.208 117 W CB 1.269 30.684 29.460 -0.074 0.000 1.253 117 W HN 0.058 nan 8.180 nan 0.000 0.533 118 T N 2.800 117.469 114.554 0.191 0.000 2.771 118 T HA 0.352 4.704 4.350 0.003 0.000 0.291 118 T C -0.279 174.503 174.700 0.137 0.000 0.954 118 T CA -0.616 61.549 62.100 0.108 0.000 1.045 118 T CB 0.694 69.621 68.868 0.097 0.000 0.917 118 T HN 0.095 nan 8.240 nan 0.000 0.484 119 V N 5.441 125.384 119.914 0.047 0.000 2.383 119 V HA 0.270 4.392 4.120 0.003 0.000 0.275 119 V C 0.530 176.690 176.094 0.111 0.000 1.036 119 V CA -0.442 61.855 62.300 -0.004 0.000 0.889 119 V CB 0.255 32.055 31.823 -0.039 0.000 0.985 119 V HN 0.979 nan 8.190 nan 0.000 0.459 120 F N 1.495 121.426 119.950 -0.033 0.000 2.704 120 F HA 0.484 5.013 4.527 0.003 0.000 0.304 120 F C 0.521 176.149 175.800 -0.287 0.000 1.094 120 F CA -0.080 57.856 58.000 -0.107 0.000 1.275 120 F CB 0.389 39.252 39.000 -0.228 0.000 1.073 120 F HN 0.426 nan 8.300 nan 0.000 0.586 121 Q N 1.942 121.373 119.800 -0.615 0.000 2.268 121 Q HA 0.424 4.766 4.340 0.003 0.000 0.266 121 Q C -1.696 173.960 176.000 -0.573 0.000 1.006 121 Q CA -0.523 54.994 55.803 -0.477 0.000 0.824 121 Q CB 2.775 31.428 28.738 -0.142 0.000 1.306 121 Q HN 0.546 nan 8.270 nan 0.000 0.424 122 R N 2.806 122.889 120.500 -0.695 0.000 2.538 122 R HA 0.540 4.882 4.340 0.003 0.000 0.292 122 R C -1.304 174.856 176.300 -0.235 0.000 1.008 122 R CA -0.490 55.333 56.100 -0.461 0.000 0.896 122 R CB 1.137 31.131 30.300 -0.510 0.000 1.187 122 R HN 0.459 nan 8.270 nan 0.000 0.440 123 R N 3.349 123.756 120.500 -0.155 0.000 2.670 123 R HA 0.493 4.835 4.340 0.003 0.000 0.289 123 R C -0.550 175.759 176.300 0.014 0.000 0.965 123 R CA -0.775 55.278 56.100 -0.078 0.000 0.899 123 R CB 2.089 32.348 30.300 -0.068 0.000 1.173 123 R HN 0.519 nan 8.270 nan 0.000 0.456 124 V N 0.559 120.483 119.914 0.017 0.000 3.188 124 V HA -0.034 4.088 4.120 0.003 0.000 0.258 124 V C -0.012 176.058 176.094 -0.040 0.000 1.702 124 V CA 0.896 63.206 62.300 0.017 0.000 1.020 124 V CB 0.681 32.512 31.823 0.013 0.000 0.884 124 V HN 0.858 nan 8.190 nan 0.000 0.399 125 D N -1.178 119.013 120.400 -0.349 0.000 2.411 125 D HA 0.180 4.822 4.640 0.003 0.000 0.374 125 D C 1.349 177.150 176.300 -0.832 0.000 1.187 125 D CA 0.938 54.699 54.000 -0.399 0.000 0.928 125 D CB 0.278 41.003 40.800 -0.124 0.000 1.402 125 D HN 0.626 nan 8.370 nan 0.000 0.478 126 G N 0.823 108.867 108.800 -1.260 0.000 2.143 126 G HA2 -0.342 3.620 3.960 0.003 0.000 0.248 126 G HA3 -0.342 3.620 3.960 0.003 0.000 0.248 126 G C 1.142 175.926 174.900 -0.194 0.000 0.991 126 G CA 1.101 45.716 45.100 -0.809 0.000 0.689 126 G HN 0.903 nan 8.290 nan 0.000 0.522 127 S N -1.825 113.802 115.700 -0.121 0.000 2.453 127 S HA 0.353 4.824 4.470 0.003 0.000 0.231 127 S C 0.919 175.575 174.600 0.093 0.000 1.005 127 S CA 1.036 59.239 58.200 0.005 0.000 0.949 127 S CB 0.528 63.739 63.200 0.018 0.000 0.774 127 S HN 0.910 nan 8.310 nan 0.000 0.510 128 V N 2.646 122.669 119.914 0.183 0.000 2.459 128 V HA 0.385 4.507 4.120 0.003 0.000 0.295 128 V C -0.564 175.761 176.094 0.386 0.000 1.029 128 V CA -1.005 61.462 62.300 0.278 0.000 0.874 128 V CB 1.648 33.689 31.823 0.363 0.000 0.985 128 V HN 0.258 nan 8.190 nan 0.000 0.438 129 D N 2.684 123.230 120.400 0.244 0.000 2.371 129 D HA 0.156 4.798 4.640 0.003 0.000 0.256 129 D C 0.062 176.496 176.300 0.223 0.000 1.193 129 D CA 0.268 54.408 54.000 0.233 0.000 0.881 129 D CB 0.791 41.651 40.800 0.100 0.000 1.143 129 D HN 0.378 nan 8.370 nan 0.000 0.473 130 F N 2.624 122.723 119.950 0.248 0.000 2.704 130 F HA 0.120 4.649 4.527 0.002 0.000 0.304 130 F C 0.369 176.366 175.800 0.328 0.000 1.094 130 F CA -0.478 57.733 58.000 0.351 0.000 1.275 130 F CB 0.027 39.283 39.000 0.427 0.000 1.073 130 F HN 0.388 nan 8.300 nan 0.000 0.586 131 Y N 3.288 123.726 120.300 0.230 0.000 2.570 131 Y HA 0.362 4.914 4.550 0.003 0.000 0.336 131 Y C 0.099 176.041 175.900 0.070 0.000 1.284 131 Y CA -0.846 57.352 58.100 0.164 0.000 1.761 131 Y CB -0.712 37.818 38.460 0.117 0.000 1.724 131 Y HN -0.191 nan 8.280 nan 0.000 0.455 132 R N 1.797 122.255 120.500 -0.071 0.000 2.902 132 R HA 0.285 4.627 4.340 0.003 0.000 0.258 132 R C -0.359 175.906 176.300 -0.059 0.000 1.071 132 R CA -0.862 55.100 56.100 -0.228 0.000 1.024 132 R CB 0.708 30.630 30.300 -0.630 0.000 1.184 132 R HN 0.593 nan 8.270 nan 0.000 0.492 133 D N -0.885 119.473 120.400 -0.070 0.000 2.423 133 D HA -0.031 4.611 4.640 0.003 0.000 0.255 133 D C 1.055 177.497 176.300 0.236 0.000 1.174 133 D CA -0.570 53.472 54.000 0.070 0.000 1.008 133 D CB 0.555 41.379 40.800 0.040 0.000 1.101 133 D HN 0.483 nan 8.370 nan 0.000 0.516 134 W N 0.538 121.899 121.300 0.101 0.000 2.302 134 W HA -0.318 4.345 4.660 0.004 0.000 0.320 134 W C 1.888 178.508 176.519 0.170 0.000 1.241 134 W CA 2.513 59.960 57.345 0.170 0.000 1.264 134 W CB -0.445 29.098 29.460 0.138 0.000 1.154 134 W HN 0.555 nan 8.180 nan 0.000 0.483 135 A N 0.092 123.076 122.820 0.273 0.000 1.940 135 A HA -0.218 4.104 4.320 0.003 0.000 0.219 135 A C 1.901 179.512 177.584 0.046 0.000 1.176 135 A CA 2.570 54.694 52.037 0.145 0.000 0.631 135 A CB -1.198 17.883 19.000 0.134 0.000 0.814 135 A HN 0.346 nan 8.150 nan 0.000 0.446 136 T N -1.847 112.715 114.554 0.014 0.000 2.770 136 T HA -0.077 4.275 4.350 0.003 0.000 0.263 136 T C 1.710 176.404 174.700 -0.009 0.000 1.039 136 T CA 1.444 63.504 62.100 -0.067 0.000 1.142 136 T CB -0.402 68.300 68.868 -0.277 0.000 0.868 136 T HN 0.531 nan 8.240 nan 0.000 0.435 137 Y N 1.591 121.864 120.300 -0.044 0.000 2.352 137 Y HA -0.030 4.522 4.550 0.004 0.000 0.292 137 Y C 2.488 178.292 175.900 -0.160 0.000 1.136 137 Y CA 1.020 59.085 58.100 -0.058 0.000 1.227 137 Y CB -0.047 38.283 38.460 -0.215 0.000 0.991 137 Y HN 0.101 nan 8.280 nan 0.000 0.545 138 K N 0.735 121.048 120.400 -0.145 0.000 2.025 138 K HA -0.236 4.086 4.320 0.003 0.000 0.207 138 K C 1.931 178.497 176.600 -0.056 0.000 1.049 138 K CA 1.906 58.067 56.287 -0.210 0.000 0.933 138 K CB -0.123 32.306 32.500 -0.119 0.000 0.714 138 K HN 0.498 nan 8.250 nan 0.000 0.438 139 Q N -0.525 119.288 119.800 0.022 0.000 2.402 139 Q HA 0.177 4.519 4.340 0.003 0.000 0.206 139 Q C 0.329 176.372 176.000 0.071 0.000 0.919 139 Q CA 0.443 56.271 55.803 0.043 0.000 0.923 139 Q CB 0.602 29.366 28.738 0.043 0.000 1.048 139 Q HN 0.317 nan 8.270 nan 0.000 0.515 140 G N 1.117 110.008 108.800 0.152 0.000 2.619 140 G HA2 0.075 4.037 3.960 0.003 0.000 0.686 140 G HA3 0.075 4.037 3.960 0.003 0.000 0.686 140 G C -0.738 174.294 174.900 0.220 0.000 1.256 140 G CA -0.493 44.710 45.100 0.172 0.000 0.826 140 G HN 0.623 nan 8.290 nan 0.000 0.619 141 F N -1.595 118.360 119.950 0.007 0.000 2.770 141 F HA 0.874 5.403 4.527 0.004 0.000 0.313 141 F C 0.595 176.389 175.800 -0.010 0.000 1.154 141 F CA 0.208 58.165 58.000 -0.072 0.000 0.923 141 F CB 0.991 39.866 39.000 -0.209 0.000 1.301 141 F HN 2.549 nan 8.300 nan 0.000 0.449 142 G N 0.757 109.647 108.800 0.150 0.000 2.384 142 G HA2 0.428 4.390 3.960 0.003 0.000 0.204 142 G HA3 0.428 4.390 3.960 0.003 0.000 0.204 142 G C -1.344 173.605 174.900 0.082 0.000 1.237 142 G CA -0.372 44.807 45.100 0.132 0.000 1.060 142 G HN 1.926 nan 8.290 nan 0.000 0.514 143 S N -1.243 114.527 115.700 0.117 0.000 2.547 143 S HA 0.621 5.093 4.470 0.003 0.000 0.281 143 S C 1.151 175.718 174.600 -0.054 0.000 1.118 143 S CA 0.109 58.304 58.200 -0.007 0.000 0.947 143 S CB 1.729 64.942 63.200 0.022 0.000 1.053 143 S HN 0.798 nan 8.310 nan 0.000 0.482 144 R N 2.107 122.374 120.500 -0.388 0.000 2.200 144 R HA -0.031 4.311 4.340 0.003 0.000 0.234 144 R C 1.047 177.295 176.300 -0.086 0.000 1.127 144 R CA 1.020 56.715 56.100 -0.675 0.000 0.989 144 R CB -0.299 29.128 30.300 -1.456 0.000 0.869 144 R HN 0.497 nan 8.270 nan 0.000 0.459 145 L N -0.977 120.219 121.223 -0.044 0.000 2.478 145 L HA 0.064 4.406 4.340 0.003 0.000 0.223 145 L C 1.341 178.304 176.870 0.154 0.000 1.140 145 L CA 1.202 56.080 54.840 0.063 0.000 0.842 145 L CB -0.574 41.494 42.059 0.016 0.000 0.953 145 L HN 0.268 nan 8.230 nan 0.000 0.452 146 G N -1.719 107.214 108.800 0.222 0.000 3.400 146 G HA2 0.226 4.188 3.960 0.003 0.000 0.167 146 G HA3 0.226 4.188 3.960 0.003 0.000 0.167 146 G C -0.684 174.428 174.900 0.353 0.000 1.196 146 G CA -0.454 44.789 45.100 0.238 0.000 1.174 146 G HN 0.138 nan 8.290 nan 0.000 0.681 147 E N -0.056 120.322 120.200 0.297 0.000 2.319 147 E HA 0.571 4.923 4.350 0.003 0.000 0.268 147 E C -1.055 175.832 176.600 0.479 0.000 1.050 147 E CA -0.222 56.369 56.400 0.319 0.000 0.878 147 E CB 1.535 31.435 29.700 0.332 0.000 1.066 147 E HN 0.497 nan 8.360 nan 0.000 0.406 148 F N -1.526 118.624 119.950 0.333 0.000 2.769 148 F HA 0.385 4.914 4.527 0.004 0.000 0.313 148 F C -2.103 173.783 175.800 0.143 0.000 1.146 148 F CA -1.287 56.769 58.000 0.093 0.000 0.934 148 F CB 0.975 40.026 39.000 0.086 0.000 1.283 148 F HN 0.523 nan 8.300 nan 0.000 0.443 149 W N 5.979 127.064 121.300 -0.358 0.000 2.471 149 W HA 0.397 5.060 4.660 0.004 0.000 0.318 149 W C -0.323 176.221 176.519 0.041 0.000 1.034 149 W CA -0.928 56.294 57.345 -0.205 0.000 1.224 149 W CB 2.071 31.140 29.460 -0.651 0.000 1.335 149 W HN 0.891 nan 8.180 nan 0.000 0.452 150 L N 4.984 126.124 121.223 -0.138 0.000 2.362 150 L HA 0.060 4.402 4.340 0.003 0.000 0.219 150 L C 0.891 177.688 176.870 -0.122 0.000 1.134 150 L CA 1.900 56.730 54.840 -0.016 0.000 0.807 150 L CB -0.484 41.598 42.059 0.038 0.000 0.927 150 L HN 0.746 nan 8.230 nan 0.000 0.447 151 G N -0.710 107.938 108.800 -0.254 0.000 2.911 151 G HA2 -0.215 3.746 3.960 0.003 0.000 0.686 151 G HA3 -0.215 3.746 3.960 0.003 0.000 0.686 151 G C -0.024 174.806 174.900 -0.118 0.000 1.136 151 G CA -0.219 44.894 45.100 0.023 0.000 0.764 151 G HN 0.113 nan 8.290 nan 0.000 0.626 152 N N 0.555 119.156 118.700 -0.165 0.000 2.244 152 N HA -0.061 4.681 4.740 0.003 0.000 0.183 152 N C 1.677 176.936 175.510 -0.419 0.000 1.016 152 N CA 1.377 54.078 53.050 -0.582 0.000 0.866 152 N CB -0.064 37.456 38.487 -1.612 0.000 0.980 152 N HN 0.634 nan 8.380 nan 0.000 0.430 153 D N 0.958 121.237 120.400 -0.201 0.000 2.097 153 D HA -0.079 4.563 4.640 0.003 0.000 0.195 153 D C 1.465 177.794 176.300 0.049 0.000 0.989 153 D CA 0.817 54.848 54.000 0.052 0.000 0.827 153 D CB -0.285 40.567 40.800 0.086 0.000 0.966 153 D HN 0.215 nan 8.370 nan 0.000 0.456 154 N N 0.610 119.295 118.700 -0.026 0.000 2.120 154 N HA -0.080 4.662 4.740 0.003 0.000 0.188 154 N C 2.113 177.577 175.510 -0.076 0.000 1.024 154 N CA 0.449 53.477 53.050 -0.037 0.000 0.852 154 N CB -0.228 38.233 38.487 -0.044 0.000 1.003 154 N HN 0.307 nan 8.380 nan 0.000 0.424 155 I N 0.445 120.923 120.570 -0.153 0.000 2.394 155 I HA -0.233 3.939 4.170 0.003 0.000 0.251 155 I C 2.446 178.485 176.117 -0.131 0.000 1.136 155 I CA 0.939 62.096 61.300 -0.238 0.000 1.425 155 I CB -0.349 37.378 38.000 -0.456 0.000 1.079 155 I HN 0.293 nan 8.210 nan 0.000 0.425 156 H N 1.689 120.687 119.070 -0.121 0.000 2.307 156 H HA -0.100 4.458 4.556 0.003 0.000 0.303 156 H C 2.285 177.589 175.328 -0.039 0.000 1.073 156 H CA 1.563 57.580 56.048 -0.053 0.000 1.338 156 H CB 0.158 29.954 29.762 0.056 0.000 1.389 156 H HN 0.271 nan 8.280 nan 0.000 0.503 157 A N 1.465 124.211 122.820 -0.123 0.000 1.940 157 A HA -0.198 4.124 4.320 0.003 0.000 0.221 157 A C 2.778 180.259 177.584 -0.171 0.000 1.190 157 A CA 1.875 53.819 52.037 -0.154 0.000 0.647 157 A CB -1.011 17.973 19.000 -0.026 0.000 0.821 157 A HN 0.450 nan 8.150 nan 0.000 0.457 158 L N -0.790 120.359 121.223 -0.123 0.000 2.023 158 L HA -0.117 4.225 4.340 0.003 0.000 0.205 158 L C 2.894 179.705 176.870 -0.098 0.000 1.073 158 L CA 1.848 56.639 54.840 -0.082 0.000 0.745 158 L CB -0.572 41.465 42.059 -0.035 0.000 0.900 158 L HN 0.627 nan 8.230 nan 0.000 0.435 159 T N -3.057 111.416 114.554 -0.134 0.000 3.148 159 T HA 0.151 4.503 4.350 0.003 0.000 0.253 159 T C 1.747 176.347 174.700 -0.168 0.000 1.134 159 T CA 0.472 62.501 62.100 -0.119 0.000 1.051 159 T CB -0.023 68.756 68.868 -0.149 0.000 0.959 159 T HN 0.255 nan 8.240 nan 0.000 0.525 160 A N 1.792 124.449 122.820 -0.272 0.000 1.859 160 A HA -0.169 4.153 4.320 0.003 0.000 0.218 160 A C 2.043 179.547 177.584 -0.134 0.000 1.209 160 A CA 1.875 53.737 52.037 -0.292 0.000 0.639 160 A CB -0.875 17.884 19.000 -0.403 0.000 0.835 160 A HN 0.551 nan 8.150 nan 0.000 0.450 161 Q N -0.985 118.754 119.800 -0.103 0.000 2.480 161 Q HA 0.440 4.781 4.340 0.003 0.000 0.580 161 Q C 1.642 177.615 176.000 -0.044 0.000 1.058 161 Q CA 0.602 56.370 55.803 -0.058 0.000 0.593 161 Q CB -1.233 27.477 28.738 -0.046 0.000 4.374 161 Q HN 0.603 nan 8.270 nan 0.000 0.282 162 G N -0.105 108.676 108.800 -0.033 0.000 2.149 162 G HA2 -0.123 3.839 3.960 0.003 0.000 0.997 162 G HA3 -0.123 3.839 3.960 0.003 0.000 0.997 162 G C -0.627 174.267 174.900 -0.011 0.000 1.152 162 G CA 0.692 45.780 45.100 -0.021 0.000 1.514 162 G HN 0.477 nan 8.290 nan 0.000 0.837 163 T N 0.022 114.575 114.554 -0.000 0.000 3.149 163 T HA 0.511 4.863 4.350 0.003 0.000 0.373 163 T C -0.071 174.652 174.700 0.038 0.000 1.364 163 T CA -0.346 61.767 62.100 0.021 0.000 1.110 163 T CB 0.930 69.811 68.868 0.021 0.000 1.127 163 T HN 0.366 nan 8.240 nan 0.000 0.576 164 S N 3.497 119.236 115.700 0.066 0.000 2.523 164 S HA 0.250 4.722 4.470 0.003 0.000 0.275 164 S C 0.551 175.268 174.600 0.196 0.000 1.281 164 S CA -0.867 57.401 58.200 0.113 0.000 1.050 164 S CB 0.550 63.839 63.200 0.148 0.000 0.937 164 S HN 0.821 nan 8.310 nan 0.000 0.492 165 E N 2.843 123.162 120.200 0.198 0.000 2.250 165 E HA 0.566 4.917 4.350 0.003 0.000 0.269 165 E C -1.021 175.825 176.600 0.410 0.000 1.018 165 E CA -0.866 55.707 56.400 0.288 0.000 0.873 165 E CB 1.011 30.853 29.700 0.237 0.000 1.134 165 E HN 0.363 nan 8.360 nan 0.000 0.403 166 L N 1.547 123.003 121.223 0.388 0.000 2.329 166 L HA 0.529 4.871 4.340 0.003 0.000 0.279 166 L C -0.654 176.337 176.870 0.201 0.000 1.014 166 L CA -0.477 54.519 54.840 0.259 0.000 0.814 166 L CB 1.620 43.723 42.059 0.074 0.000 1.257 166 L HN 0.679 nan 8.230 nan 0.000 0.424 167 R N 1.814 122.277 120.500 -0.062 0.000 2.750 167 R HA 0.738 5.080 4.340 0.003 0.000 0.281 167 R C -1.462 174.684 176.300 -0.257 0.000 0.972 167 R CA -0.536 55.401 56.100 -0.272 0.000 0.912 167 R CB 2.121 31.902 30.300 -0.865 0.000 1.187 167 R HN 0.706 nan 8.270 nan 0.000 0.464 168 T N 2.294 116.729 114.554 -0.198 0.000 2.930 168 T HA 0.281 4.633 4.350 0.003 0.000 0.313 168 T C -1.386 173.132 174.700 -0.304 0.000 1.019 168 T CA -0.817 61.133 62.100 -0.251 0.000 1.004 168 T CB 0.998 69.720 68.868 -0.242 0.000 0.987 168 T HN 0.393 nan 8.240 nan 0.000 0.456 169 D N 3.335 123.551 120.400 -0.307 0.000 2.217 169 D HA 0.530 5.172 4.640 0.003 0.000 0.243 169 D C -0.504 175.615 176.300 -0.301 0.000 1.054 169 D CA -0.346 53.505 54.000 -0.248 0.000 0.838 169 D CB 2.163 42.835 40.800 -0.212 0.000 1.162 169 D HN 0.361 nan 8.370 nan 0.000 0.472 170 L N 1.591 122.610 121.223 -0.340 0.000 2.410 170 L HA 0.505 4.847 4.340 0.003 0.000 0.270 170 L C -0.618 176.061 176.870 -0.318 0.000 0.983 170 L CA -0.954 53.575 54.840 -0.518 0.000 0.822 170 L CB 2.291 43.685 42.059 -1.107 0.000 1.285 170 L HN -0.023 nan 8.230 nan 0.000 0.409 171 V N 0.773 120.540 119.914 -0.245 0.000 2.540 171 V HA 0.432 4.554 4.120 0.003 0.000 0.302 171 V C -0.593 175.455 176.094 -0.077 0.000 1.035 171 V CA -0.735 61.394 62.300 -0.284 0.000 0.873 171 V CB 1.933 33.461 31.823 -0.491 0.000 0.992 171 V HN 0.849 nan 8.190 nan 0.000 0.428 172 D N 2.225 122.608 120.400 -0.029 0.000 2.506 172 D HA 0.291 4.933 4.640 0.003 0.000 0.272 172 D C 0.542 176.786 176.300 -0.093 0.000 1.214 172 D CA -0.638 53.402 54.000 0.067 0.000 1.067 172 D CB 0.589 41.433 40.800 0.074 0.000 1.117 172 D HN 0.259 nan 8.370 nan 0.000 0.578 173 F N -1.020 119.023 119.950 0.154 0.000 2.748 173 F HA 0.108 4.637 4.527 0.003 0.000 0.299 173 F C 1.850 177.680 175.800 0.050 0.000 1.154 173 F CA 0.512 58.561 58.000 0.083 0.000 1.446 173 F CB -0.012 39.026 39.000 0.065 0.000 1.112 173 F HN 0.349 nan 8.300 nan 0.000 0.584 174 E N -0.394 119.902 120.200 0.160 0.000 2.465 174 E HA -0.008 4.344 4.350 0.003 0.000 0.195 174 E C -0.455 176.151 176.600 0.011 0.000 1.028 174 E CA 0.023 56.472 56.400 0.083 0.000 0.899 174 E CB 0.152 29.893 29.700 0.069 0.000 1.032 174 E HN 0.125 nan 8.360 nan 0.000 0.468 175 D N 1.200 121.565 120.400 -0.059 0.000 2.907 175 D HA -0.143 4.499 4.640 0.003 0.000 0.226 175 D C -0.891 175.290 176.300 -0.198 0.000 1.141 175 D CA 0.556 54.455 54.000 -0.168 0.000 0.779 175 D CB -1.427 39.331 40.800 -0.070 0.000 1.095 175 D HN 0.250 nan 8.370 nan 0.000 0.430 176 N N 0.887 119.494 118.700 -0.154 0.000 2.426 176 N HA 0.192 4.934 4.740 0.003 0.000 0.257 176 N C -0.070 175.371 175.510 -0.115 0.000 1.002 176 N CA -0.184 52.826 53.050 -0.067 0.000 0.942 176 N CB 0.500 38.976 38.487 -0.019 0.000 1.112 176 N HN 0.075 nan 8.380 nan 0.000 0.499 177 Y N 1.103 121.400 120.300 -0.006 0.000 2.346 177 Y HA 0.194 4.745 4.550 0.003 0.000 0.330 177 Y C 0.941 176.836 175.900 -0.009 0.000 1.178 177 Y CA -0.015 58.071 58.100 -0.023 0.000 1.331 177 Y CB 0.829 39.268 38.460 -0.034 0.000 1.253 177 Y HN 0.271 nan 8.280 nan 0.000 0.529 178 Q N 2.617 122.469 119.800 0.086 0.000 2.501 178 Q HA 0.670 5.012 4.340 0.003 0.000 0.288 178 Q C -1.512 174.488 176.000 -0.001 0.000 1.051 178 Q CA -1.002 54.811 55.803 0.018 0.000 0.788 178 Q CB 3.098 31.778 28.738 -0.097 0.000 1.469 178 Q HN 0.612 nan 8.270 nan 0.000 0.416 179 F N -1.343 118.474 119.950 -0.221 0.000 2.745 179 F HA 0.957 5.486 4.527 0.004 0.000 0.316 179 F C -1.966 173.685 175.800 -0.248 0.000 1.155 179 F CA -1.096 56.731 58.000 -0.288 0.000 0.937 179 F CB 1.078 39.934 39.000 -0.240 0.000 1.361 179 F HN 0.607 nan 8.300 nan 0.000 0.472 180 A N 1.764 124.499 122.820 -0.142 0.000 2.547 180 A HA 0.720 5.042 4.320 0.003 0.000 0.297 180 A C -1.868 175.684 177.584 -0.053 0.000 1.056 180 A CA -0.871 51.066 52.037 -0.167 0.000 0.688 180 A CB 1.946 20.965 19.000 0.032 0.000 1.282 180 A HN 0.951 nan 8.150 nan 0.000 0.400 181 K N 1.504 121.747 120.400 -0.261 0.000 2.471 181 K HA 0.650 4.971 4.320 0.003 0.000 0.252 181 K C -2.012 174.364 176.600 -0.374 0.000 0.938 181 K CA -0.334 55.861 56.287 -0.152 0.000 0.796 181 K CB 1.143 33.654 32.500 0.017 0.000 1.161 181 K HN 0.667 nan 8.250 nan 0.000 0.425 182 Y N 1.717 122.107 120.300 0.150 0.000 2.446 182 Y HA 0.301 4.853 4.550 0.003 0.000 0.338 182 Y C 1.127 177.123 175.900 0.160 0.000 1.055 182 Y CA -0.891 57.318 58.100 0.181 0.000 1.101 182 Y CB 1.759 40.364 38.460 0.242 0.000 1.221 182 Y HN 0.584 nan 8.280 nan 0.000 0.460 183 R N 1.099 121.774 120.500 0.292 0.000 2.148 183 R HA -0.001 4.340 4.340 0.003 0.000 0.227 183 R C -0.391 176.024 176.300 0.192 0.000 1.103 183 R CA 1.083 57.297 56.100 0.190 0.000 0.983 183 R CB -0.015 30.370 30.300 0.142 0.000 0.874 183 R HN 0.671 nan 8.270 nan 0.000 0.451 184 S N -2.270 113.571 115.700 0.235 0.000 2.547 184 S HA 0.538 5.010 4.470 0.003 0.000 0.270 184 S C -1.283 173.482 174.600 0.276 0.000 1.150 184 S CA -1.006 57.318 58.200 0.207 0.000 0.850 184 S CB 1.377 64.650 63.200 0.122 0.000 1.118 184 S HN 0.121 nan 8.310 nan 0.000 0.461 185 F N 1.110 121.093 119.950 0.056 0.000 2.651 185 F HA 0.747 5.276 4.527 0.003 0.000 0.329 185 F C -1.279 174.505 175.800 -0.027 0.000 1.186 185 F CA -0.289 57.714 58.000 0.004 0.000 1.046 185 F CB 1.411 40.447 39.000 0.060 0.000 1.296 185 F HN 0.963 nan 8.300 nan 0.000 0.497 186 K N 5.810 125.765 120.400 -0.741 0.000 2.501 186 K HA 0.718 5.040 4.320 0.003 0.000 0.252 186 K C -1.902 174.307 176.600 -0.652 0.000 0.934 186 K CA -0.921 55.019 56.287 -0.579 0.000 0.797 186 K CB 2.284 34.638 32.500 -0.244 0.000 1.270 186 K HN 0.619 nan 8.250 nan 0.000 0.431 187 V N 1.426 121.075 119.914 -0.441 0.000 2.495 187 V HA 0.867 4.989 4.120 0.003 0.000 0.298 187 V C 0.039 176.217 176.094 0.141 0.000 1.031 187 V CA -0.491 61.724 62.300 -0.141 0.000 0.871 187 V CB 1.092 32.921 31.823 0.009 0.000 0.988 187 V HN 0.932 nan 8.190 nan 0.000 0.432 188 A N 4.250 127.143 122.820 0.121 0.000 2.325 188 A HA 0.513 4.835 4.320 0.003 0.000 0.260 188 A C 0.363 177.888 177.584 -0.099 0.000 1.133 188 A CA 0.402 52.495 52.037 0.094 0.000 0.801 188 A CB -0.110 18.906 19.000 0.026 0.000 1.092 188 A HN 1.265 nan 8.150 nan 0.000 0.504 189 D N -1.417 118.716 120.400 -0.445 0.000 2.451 189 D HA 0.103 4.744 4.640 0.003 0.000 0.259 189 D C 0.817 176.792 176.300 -0.542 0.000 1.201 189 D CA 0.021 53.624 54.000 -0.661 0.000 1.028 189 D CB 0.171 40.579 40.800 -0.654 0.000 1.095 189 D HN 0.644 nan 8.370 nan 0.000 0.539 190 E N -0.566 119.230 120.200 -0.674 0.000 2.118 190 E HA -0.259 4.093 4.350 0.003 0.000 0.195 190 E C 1.988 178.396 176.600 -0.319 0.000 0.992 190 E CA 1.325 57.253 56.400 -0.787 0.000 0.804 190 E CB -0.304 29.178 29.700 -0.364 0.000 0.741 190 E HN 0.543 nan 8.360 nan 0.000 0.458 191 A N 1.200 123.899 122.820 -0.203 0.000 1.917 191 A HA -0.228 4.094 4.320 0.003 0.000 0.219 191 A C 1.586 179.114 177.584 -0.092 0.000 1.182 191 A CA 1.765 53.736 52.037 -0.109 0.000 0.633 191 A CB -0.435 18.518 19.000 -0.078 0.000 0.819 191 A HN 0.319 nan 8.150 nan 0.000 0.448 192 E N 0.236 120.371 120.200 -0.108 0.000 2.335 192 E HA 0.084 4.436 4.350 0.003 0.000 0.191 192 E C -0.620 175.976 176.600 -0.008 0.000 1.077 192 E CA -0.392 55.981 56.400 -0.045 0.000 1.010 192 E CB 0.088 29.774 29.700 -0.024 0.000 1.141 192 E HN 0.287 nan 8.360 nan 0.000 0.452 193 K N 0.457 120.830 120.400 -0.046 0.000 3.311 193 K HA -0.244 4.078 4.320 0.003 0.000 0.270 193 K C -0.860 175.891 176.600 0.251 0.000 0.927 193 K CA 0.627 56.989 56.287 0.125 0.000 0.706 193 K CB -2.338 30.290 32.500 0.213 0.000 1.418 193 K HN 0.481 nan 8.250 nan 0.000 0.459 194 Y N -1.937 118.481 120.300 0.198 0.000 3.152 194 Y HA -0.319 4.234 4.550 0.004 0.000 0.212 194 Y C 1.079 177.170 175.900 0.318 0.000 1.198 194 Y CA 0.779 58.966 58.100 0.145 0.000 1.220 194 Y CB -1.936 36.508 38.460 -0.027 0.000 1.326 194 Y HN 0.483 nan 8.280 nan 0.000 0.562 195 N N 0.818 119.711 118.700 0.321 0.000 2.353 195 N HA 0.015 4.757 4.740 0.003 0.000 0.248 195 N C -0.005 175.579 175.510 0.125 0.000 1.240 195 N CA -0.051 53.158 53.050 0.265 0.000 0.862 195 N CB 0.432 38.993 38.487 0.123 0.000 1.086 195 N HN 0.475 nan 8.380 nan 0.000 0.453 196 L N 4.553 125.741 121.223 -0.059 0.000 2.283 196 L HA 0.217 4.559 4.340 0.003 0.000 0.287 196 L C -0.783 175.908 176.870 -0.298 0.000 1.073 196 L CA -0.546 53.996 54.840 -0.496 0.000 0.822 196 L CB 0.912 42.351 42.059 -1.034 0.000 1.186 196 L HN 0.268 nan 8.230 nan 0.000 0.436 197 V N 6.832 126.567 119.914 -0.298 0.000 2.277 197 V HA 0.272 4.394 4.120 0.003 0.000 0.269 197 V C -0.143 175.837 176.094 -0.189 0.000 1.036 197 V CA -0.453 61.734 62.300 -0.189 0.000 0.821 197 V CB 1.414 33.159 31.823 -0.129 0.000 1.052 197 V HN 0.503 nan 8.190 nan 0.000 0.462 198 L N 4.882 126.029 121.223 -0.126 0.000 2.346 198 L HA 0.935 5.277 4.340 0.003 0.000 0.276 198 L C 0.642 177.528 176.870 0.027 0.000 1.006 198 L CA 0.379 55.186 54.840 -0.055 0.000 0.817 198 L CB 1.736 43.722 42.059 -0.120 0.000 1.272 198 L HN 0.538 nan 8.230 nan 0.000 0.421 199 G N 2.664 111.528 108.800 0.106 0.000 2.582 199 G HA2 0.584 4.546 3.960 0.003 0.000 0.232 199 G HA3 0.584 4.546 3.960 0.003 0.000 0.232 199 G C -0.648 174.399 174.900 0.244 0.000 1.458 199 G CA -0.246 44.943 45.100 0.148 0.000 1.062 199 G HN 0.980 nan 8.290 nan 0.000 0.566 200 A N -1.056 121.914 122.820 0.249 0.000 2.340 200 A HA 0.529 4.851 4.320 0.003 0.000 0.268 200 A C -0.440 177.394 177.584 0.417 0.000 1.100 200 A CA -0.558 51.654 52.037 0.291 0.000 0.803 200 A CB 0.200 19.311 19.000 0.185 0.000 1.043 200 A HN 0.637 nan 8.150 nan 0.000 0.488 201 F N 3.001 123.112 119.950 0.270 0.000 2.541 201 F HA 0.272 4.801 4.527 0.003 0.000 0.378 201 F C 1.209 177.015 175.800 0.011 0.000 1.068 201 F CA 0.526 58.565 58.000 0.065 0.000 1.199 201 F CB 1.145 40.196 39.000 0.085 0.000 1.091 201 F HN 0.388 nan 8.300 nan 0.000 0.555 202 V N 4.759 124.356 119.914 -0.528 0.000 2.795 202 V HA 0.212 4.334 4.120 0.003 0.000 0.243 202 V C -0.031 175.679 176.094 -0.640 0.000 1.069 202 V CA 1.692 63.748 62.300 -0.406 0.000 1.089 202 V CB -0.380 31.335 31.823 -0.181 0.000 0.756 202 V HN 0.920 nan 8.190 nan 0.000 0.471 203 E N -1.317 118.169 120.200 -1.189 0.000 2.401 203 E HA 0.502 4.854 4.350 0.003 0.000 0.276 203 E C -0.567 175.481 176.600 -0.921 0.000 1.184 203 E CA -0.495 55.354 56.400 -0.919 0.000 0.902 203 E CB 0.758 30.270 29.700 -0.313 0.000 1.356 203 E HN 1.059 nan 8.360 nan 0.000 0.420 204 G N -0.146 108.317 108.800 -0.563 0.000 2.282 204 G HA2 0.238 4.200 3.960 0.003 0.000 0.274 204 G HA3 0.238 4.200 3.960 0.003 0.000 0.274 204 G C 0.099 174.688 174.900 -0.518 0.000 1.718 204 G CA -0.071 44.436 45.100 -0.989 0.000 0.927 204 G HN 0.881 nan 8.290 nan 0.000 0.733 205 S N -0.017 115.271 115.700 -0.687 0.000 2.515 205 S HA 0.182 4.653 4.470 0.003 0.000 0.231 205 S C 2.314 176.819 174.600 -0.159 0.000 0.987 205 S CA 1.632 59.678 58.200 -0.257 0.000 0.936 205 S CB 0.292 63.408 63.200 -0.140 0.000 0.766 205 S HN 1.787 nan 8.310 nan 0.000 0.528 206 A N 1.526 124.207 122.820 -0.231 0.000 2.067 206 A HA 0.530 4.852 4.320 0.003 0.000 0.217 206 A C 1.468 179.166 177.584 0.189 0.000 1.156 206 A CA 0.601 52.553 52.037 -0.141 0.000 0.683 206 A CB -1.112 17.555 19.000 -0.554 0.000 0.808 206 A HN 1.455 nan 8.150 nan 0.000 0.455 207 G N -0.771 108.123 108.800 0.156 0.000 2.795 207 G HA2 -0.058 3.903 3.960 0.003 0.000 0.664 207 G HA3 -0.058 3.903 3.960 0.003 0.000 0.664 207 G C -0.839 174.080 174.900 0.033 0.000 1.381 207 G CA -0.042 45.110 45.100 0.086 0.000 0.853 207 G HN 0.478 nan 8.290 nan 0.000 0.545 208 D N -0.232 119.870 120.400 -0.496 0.000 2.396 208 D HA 0.606 5.248 4.640 0.003 0.000 0.225 208 D C 0.589 176.763 176.300 -0.211 0.000 1.121 208 D CA 0.052 53.753 54.000 -0.499 0.000 0.853 208 D CB 0.633 40.827 40.800 -1.011 0.000 1.043 208 D HN 0.377 nan 8.370 nan 0.000 0.500 209 S N 3.431 118.981 115.700 -0.249 0.000 2.751 209 S HA 0.187 4.658 4.470 0.003 0.000 0.247 209 S C 0.504 174.902 174.600 -0.337 0.000 1.103 209 S CA -0.375 57.431 58.200 -0.656 0.000 1.090 209 S CB 0.442 62.616 63.200 -1.711 0.000 0.928 209 S HN 0.488 nan 8.310 nan 0.000 0.502 210 L N 0.820 122.094 121.223 0.086 0.000 3.048 210 L HA 0.152 4.494 4.340 0.003 0.000 0.278 210 L C 2.134 179.084 176.870 0.135 0.000 1.057 210 L CA 1.017 55.972 54.840 0.192 0.000 1.073 210 L CB -0.483 41.628 42.059 0.086 0.000 1.802 210 L HN 0.348 nan 8.230 nan 0.000 0.562 211 T N -1.997 112.640 114.554 0.138 0.000 2.849 211 T HA -0.256 4.096 4.350 0.003 0.000 0.270 211 T C 1.801 176.563 174.700 0.103 0.000 1.066 211 T CA 1.727 63.892 62.100 0.109 0.000 1.130 211 T CB -0.945 68.025 68.868 0.170 0.000 0.864 211 T HN 0.260 nan 8.240 nan 0.000 0.481 212 F N 2.290 122.235 119.950 -0.009 0.000 2.161 212 F HA -0.186 4.343 4.527 0.003 0.000 0.300 212 F C 2.339 178.055 175.800 -0.140 0.000 1.089 212 F CA 1.473 59.413 58.000 -0.100 0.000 1.282 212 F CB -0.311 38.582 39.000 -0.179 0.000 1.010 212 F HN 0.292 nan 8.300 nan 0.000 0.485 213 H N -0.930 118.211 119.070 0.118 0.000 2.548 213 H HA 0.048 4.606 4.556 0.003 0.000 0.265 213 H C 0.395 175.688 175.328 -0.057 0.000 0.969 213 H CA 0.203 56.291 56.048 0.066 0.000 1.155 213 H CB -0.664 29.233 29.762 0.225 0.000 1.394 213 H HN 0.162 nan 8.280 nan 0.000 0.570 214 N N 2.299 120.995 118.700 -0.007 0.000 2.219 214 N HA -0.194 4.548 4.740 0.003 0.000 0.263 214 N C 0.440 175.918 175.510 -0.053 0.000 1.269 214 N CA 0.563 53.575 53.050 -0.064 0.000 0.831 214 N CB 0.050 38.508 38.487 -0.047 0.000 1.059 214 N HN 0.188 nan 8.380 nan 0.000 0.475 215 N N 0.581 119.247 118.700 -0.056 0.000 2.815 215 N HA -0.182 4.560 4.740 0.003 0.000 0.249 215 N C -1.626 173.905 175.510 0.036 0.000 1.114 215 N CA 0.532 53.572 53.050 -0.017 0.000 0.717 215 N CB -0.879 37.597 38.487 -0.019 0.000 1.074 215 N HN 0.630 nan 8.380 nan 0.000 0.555 216 Q N 0.011 119.862 119.800 0.086 0.000 2.342 216 Q HA 0.447 4.789 4.340 0.003 0.000 0.267 216 Q C -0.040 176.144 176.000 0.308 0.000 1.038 216 Q CA -0.425 55.489 55.803 0.185 0.000 0.832 216 Q CB 1.780 30.665 28.738 0.245 0.000 1.323 216 Q HN 0.247 nan 8.270 nan 0.000 0.448 217 S N 1.221 117.092 115.700 0.284 0.000 2.572 217 S HA 0.171 4.643 4.470 0.003 0.000 0.267 217 S C -0.286 174.604 174.600 0.482 0.000 1.361 217 S CA -0.076 58.341 58.200 0.362 0.000 1.009 217 S CB 0.171 63.522 63.200 0.252 0.000 0.888 217 S HN 0.434 nan 8.310 nan 0.000 0.553 218 F N 1.201 121.355 119.950 0.341 0.000 2.421 218 F HA 0.503 5.032 4.527 0.003 0.000 0.337 218 F C 0.042 176.009 175.800 0.278 0.000 1.105 218 F CA -0.267 57.792 58.000 0.098 0.000 1.049 218 F CB 1.010 39.943 39.000 -0.112 0.000 1.139 218 F HN 0.389 nan 8.300 nan 0.000 0.479 219 S N 2.670 118.220 115.700 -0.250 0.000 2.536 219 S HA 0.725 5.197 4.470 0.003 0.000 0.298 219 S C -0.472 174.092 174.600 -0.060 0.000 1.083 219 S CA -0.641 57.601 58.200 0.069 0.000 0.995 219 S CB 1.849 65.163 63.200 0.190 0.000 1.058 219 S HN 0.811 nan 8.310 nan 0.000 0.488 220 T N -1.614 113.067 114.554 0.211 0.000 2.864 220 T HA 0.445 4.797 4.350 0.003 0.000 0.289 220 T C 1.052 175.831 174.700 0.131 0.000 1.082 220 T CA -1.043 61.142 62.100 0.142 0.000 1.009 220 T CB 1.167 70.176 68.868 0.235 0.000 1.234 220 T HN 0.574 nan 8.240 nan 0.000 0.526 221 K N 0.742 121.184 120.400 0.070 0.000 2.089 221 K HA -0.209 4.113 4.320 0.003 0.000 0.210 221 K C 1.149 177.769 176.600 0.033 0.000 1.048 221 K CA 2.329 58.642 56.287 0.043 0.000 0.926 221 K CB -0.711 31.752 32.500 -0.061 0.000 0.714 221 K HN 0.766 nan 8.250 nan 0.000 0.448 222 D N 0.139 120.562 120.400 0.038 0.000 2.339 222 D HA -0.072 4.569 4.640 0.003 0.000 0.217 222 D C -0.017 176.279 176.300 -0.007 0.000 1.050 222 D CA 0.152 54.166 54.000 0.023 0.000 0.856 222 D CB 0.201 41.021 40.800 0.033 0.000 0.922 222 D HN 0.396 nan 8.370 nan 0.000 0.518 223 Q N 0.836 120.638 119.800 0.004 0.000 2.483 223 Q HA 0.130 4.472 4.340 0.003 0.000 0.245 223 Q C -1.867 174.098 176.000 -0.057 0.000 0.902 223 Q CA -0.581 55.146 55.803 -0.126 0.000 0.767 223 Q CB 1.281 29.751 28.738 -0.447 0.000 1.341 223 Q HN -0.116 nan 8.270 nan 0.000 0.453 224 D N 2.567 122.943 120.400 -0.041 0.000 2.339 224 D HA 0.167 4.809 4.640 0.003 0.000 0.241 224 D C -0.353 175.954 176.300 0.010 0.000 1.183 224 D CA 0.043 54.050 54.000 0.011 0.000 0.859 224 D CB 0.761 41.566 40.800 0.009 0.000 1.067 224 D HN 0.498 nan 8.370 nan 0.000 0.484 225 N N 3.034 121.771 118.700 0.062 0.000 2.299 225 N HA 0.068 4.810 4.740 0.003 0.000 0.246 225 N C -0.548 175.037 175.510 0.124 0.000 1.254 225 N CA -0.332 52.763 53.050 0.076 0.000 0.879 225 N CB 0.645 39.190 38.487 0.097 0.000 1.214 225 N HN 0.524 nan 8.380 nan 0.000 0.510 226 D N -0.579 119.903 120.400 0.136 0.000 2.506 226 D HA 0.185 4.827 4.640 0.003 0.000 0.272 226 D C 0.773 177.148 176.300 0.126 0.000 1.214 226 D CA -0.497 53.607 54.000 0.173 0.000 1.067 226 D CB 0.868 41.801 40.800 0.222 0.000 1.117 226 D HN -0.109 nan 8.370 nan 0.000 0.578 227 L N -0.594 120.710 121.223 0.135 0.000 2.912 227 L HA 0.272 4.614 4.340 0.003 0.000 0.240 227 L C 0.406 177.331 176.870 0.092 0.000 1.262 227 L CA -0.270 54.628 54.840 0.096 0.000 1.058 227 L CB -0.812 41.298 42.059 0.086 0.000 1.383 227 L HN 0.394 nan 8.230 nan 0.000 0.512 228 N N 0.584 119.340 118.700 0.094 0.000 2.442 228 N HA 0.060 4.802 4.740 0.003 0.000 0.274 228 N C 1.192 176.730 175.510 0.047 0.000 1.002 228 N CA 0.049 53.145 53.050 0.077 0.000 0.910 228 N CB 1.846 40.386 38.487 0.088 0.000 1.244 228 N HN 0.130 nan 8.380 nan 0.000 0.492 229 T N 0.034 114.609 114.554 0.035 0.000 2.932 229 T HA -0.094 4.258 4.350 0.003 0.000 0.269 229 T C 0.959 175.665 174.700 0.010 0.000 1.131 229 T CA 1.073 63.184 62.100 0.020 0.000 1.107 229 T CB -0.123 68.754 68.868 0.014 0.000 0.824 229 T HN 0.475 nan 8.240 nan 0.000 0.552 230 G N 0.248 109.053 108.800 0.008 0.000 3.016 230 G HA2 0.508 4.470 3.960 0.003 0.000 0.270 230 G HA3 0.508 4.470 3.960 0.003 0.000 0.270 230 G C -1.139 173.755 174.900 -0.010 0.000 1.352 230 G CA -1.246 43.848 45.100 -0.011 0.000 1.060 230 G HN 0.399 nan 8.290 nan 0.000 0.538 231 N N -0.660 118.021 118.700 -0.033 0.000 2.589 231 N HA 0.204 4.946 4.740 0.003 0.000 0.232 231 N C 1.174 176.634 175.510 -0.082 0.000 1.015 231 N CA -0.710 52.323 53.050 -0.030 0.000 0.931 231 N CB 0.503 38.980 38.487 -0.017 0.000 1.150 231 N HN 0.315 nan 8.380 nan 0.000 0.512 232 c N 2.444 120.993 118.600 -0.085 0.000 2.401 232 c HA -0.187 4.385 4.570 0.003 0.000 0.276 232 c C 2.754 176.614 174.090 -0.385 0.000 1.233 232 c CA 1.293 57.499 56.329 -0.205 0.000 1.753 232 c CB -1.314 41.060 42.510 -0.226 0.000 2.029 232 c HN 0.928 nan 8.230 nan 0.000 0.478 233 A N 0.212 122.869 122.820 -0.272 0.000 1.948 233 A HA -0.145 4.177 4.320 0.003 0.000 0.220 233 A C 2.222 179.844 177.584 0.064 0.000 1.177 233 A CA 2.470 54.488 52.037 -0.032 0.000 0.636 233 A CB -0.632 18.473 19.000 0.174 0.000 0.815 233 A HN 0.430 nan 8.150 nan 0.000 0.449 234 V N -0.512 119.407 119.914 0.008 0.000 2.488 234 V HA -0.211 3.911 4.120 0.003 0.000 0.246 234 V C 2.477 178.451 176.094 -0.200 0.000 1.046 234 V CA 1.878 64.178 62.300 0.000 0.000 1.053 234 V CB -0.716 31.115 31.823 0.013 0.000 0.679 234 V HN 0.565 nan 8.190 nan 0.000 0.458 235 M N -1.064 118.319 119.600 -0.362 0.000 2.476 235 M HA 0.036 4.517 4.480 0.003 0.000 0.262 235 M C 0.795 176.525 176.300 -0.951 0.000 1.079 235 M CA 1.730 56.614 55.300 -0.693 0.000 1.104 235 M CB 0.003 32.057 32.600 -0.909 0.000 1.409 235 M HN 0.346 nan 8.290 nan 0.000 0.467 236 F N -0.785 119.079 119.950 -0.143 0.000 2.817 236 F HA 0.239 4.768 4.527 0.003 0.000 0.319 236 F C 0.041 175.767 175.800 -0.124 0.000 1.136 236 F CA -0.987 56.941 58.000 -0.119 0.000 1.177 236 F CB -0.303 38.651 39.000 -0.076 0.000 1.088 236 F HN -0.031 nan 8.300 nan 0.000 0.520 237 Q N 0.958 120.700 119.800 -0.097 0.000 2.413 237 Q HA -0.053 4.289 4.340 0.003 0.000 0.364 237 Q C 0.464 176.507 176.000 0.072 0.000 1.359 237 Q CA 1.129 56.763 55.803 -0.283 0.000 1.097 237 Q CB -1.387 27.061 28.738 -0.485 0.000 1.286 237 Q HN 0.627 nan 8.270 nan 0.000 0.358 238 G N -1.345 107.640 108.800 0.309 0.000 2.749 238 G HA2 0.885 4.847 3.960 0.003 0.000 0.300 238 G HA3 0.885 4.847 3.960 0.003 0.000 0.300 238 G C -1.741 173.358 174.900 0.333 0.000 1.352 238 G CA -0.328 44.978 45.100 0.342 0.000 0.789 238 G HN 0.607 nan 8.290 nan 0.000 0.509 239 A N -0.794 122.049 122.820 0.039 0.000 2.422 239 A HA 0.860 5.182 4.320 0.003 0.000 0.302 239 A C -1.389 175.752 177.584 -0.738 0.000 1.041 239 A CA -0.480 51.298 52.037 -0.431 0.000 0.708 239 A CB 1.304 19.672 19.000 -1.053 0.000 1.257 239 A HN 1.091 nan 8.150 nan 0.000 0.414 240 W N 1.992 122.237 121.300 -1.758 0.000 2.986 240 W HA 0.245 4.907 4.660 0.003 0.000 0.345 240 W C -1.267 174.394 176.519 -1.430 0.000 1.191 240 W CA -0.816 55.490 57.345 -1.731 0.000 1.170 240 W CB 0.756 29.210 29.460 -1.676 0.000 1.438 240 W HN 0.778 nan 8.180 nan 0.000 0.567 241 W N 4.102 124.971 121.300 -0.719 0.000 1.224 241 W HA 0.116 4.778 4.660 0.003 0.000 0.503 241 W C -0.517 176.041 176.519 0.065 0.000 0.592 241 W CA -0.038 57.176 57.345 -0.219 0.000 2.414 241 W CB -1.260 28.123 29.460 -0.128 0.000 1.352 241 W HN 0.075 nan 8.180 nan 0.000 0.226 242 Y N 1.444 121.934 120.300 0.316 0.000 2.397 242 Y HA -0.030 4.522 4.550 0.003 0.000 0.335 242 Y C 1.529 177.662 175.900 0.389 0.000 1.213 242 Y CA 0.641 59.005 58.100 0.440 0.000 1.391 242 Y CB 1.294 39.936 38.460 0.304 0.000 1.293 242 Y HN 0.101 nan 8.280 nan 0.000 0.557 243 K N 1.043 121.796 120.400 0.589 0.000 2.557 243 K HA 0.150 4.472 4.320 0.003 0.000 0.246 243 K C -0.174 176.590 176.600 0.275 0.000 1.206 243 K CA 0.271 56.757 56.287 0.332 0.000 0.820 243 K CB 0.474 33.075 32.500 0.167 0.000 1.588 243 K HN 0.605 nan 8.250 nan 0.000 0.409 244 N N 0.086 118.956 118.700 0.283 0.000 2.679 244 N HA 0.184 4.926 4.740 0.003 0.000 0.240 244 N C -0.872 174.773 175.510 0.225 0.000 1.537 244 N CA -0.295 52.892 53.050 0.227 0.000 0.793 244 N CB 0.208 38.789 38.487 0.156 0.000 1.391 244 N HN 0.320 nan 8.380 nan 0.000 0.524 245 c N -0.387 118.350 118.600 0.228 0.000 2.393 245 c HA 0.412 4.984 4.570 0.003 0.000 0.332 245 c C 0.329 174.741 174.090 0.537 0.000 1.423 245 c CA 0.564 57.100 56.329 0.346 0.000 2.097 245 c CB -0.701 42.045 42.510 0.393 0.000 2.274 245 c HN 0.806 nan 8.230 nan 0.000 0.570 246 H N -2.911 116.312 119.070 0.256 0.000 3.042 246 H HA 0.424 4.982 4.556 0.003 0.000 0.346 246 H C -0.197 175.223 175.328 0.153 0.000 1.294 246 H CA -0.141 56.175 56.048 0.447 0.000 1.141 246 H CB 0.821 30.863 29.762 0.468 0.000 1.872 246 H HN -0.261 nan 8.280 nan 0.000 0.541 247 T N 0.588 115.381 114.554 0.398 0.000 2.969 247 T HA 0.227 4.579 4.350 0.003 0.000 0.250 247 T C 0.047 174.810 174.700 0.106 0.000 1.021 247 T CA 0.720 62.814 62.100 -0.010 0.000 1.003 247 T CB -0.072 68.492 68.868 -0.507 0.000 1.040 247 T HN 0.776 nan 8.240 nan 0.000 0.492 248 S N 1.183 117.060 115.700 0.294 0.000 2.548 248 S HA 0.699 5.171 4.470 0.003 0.000 0.286 248 S C -0.903 173.327 174.600 -0.617 0.000 1.098 248 S CA -0.820 57.324 58.200 -0.093 0.000 0.930 248 S CB 1.989 65.078 63.200 -0.185 0.000 1.070 248 S HN 0.027 nan 8.310 nan 0.000 0.480 249 N N 1.217 119.446 118.700 -0.785 0.000 2.636 249 N HA 0.261 5.003 4.740 0.003 0.000 0.287 249 N C -0.161 174.837 175.510 -0.853 0.000 1.817 249 N CA -0.259 52.086 53.050 -1.174 0.000 0.842 249 N CB 0.050 37.932 38.487 -1.009 0.000 1.353 249 N HN 0.494 nan 8.380 nan 0.000 0.500 250 L N 0.157 120.740 121.223 -1.065 0.000 2.456 250 L HA 0.148 4.490 4.340 0.003 0.000 0.224 250 L C 0.938 177.680 176.870 -0.213 0.000 1.148 250 L CA 1.023 55.634 54.840 -0.382 0.000 0.825 250 L CB -0.341 41.707 42.059 -0.018 0.000 0.937 250 L HN 0.318 nan 8.230 nan 0.000 0.450 251 N N -0.552 117.997 118.700 -0.252 0.000 2.276 251 N HA 0.132 4.874 4.740 0.003 0.000 0.212 251 N C 0.856 176.408 175.510 0.070 0.000 1.127 251 N CA 0.364 53.452 53.050 0.063 0.000 0.834 251 N CB 0.251 38.937 38.487 0.333 0.000 1.014 251 N HN 0.226 nan 8.380 nan 0.000 0.491 252 G N -0.034 108.724 108.800 -0.070 0.000 2.553 252 G HA2 0.209 4.171 3.960 0.003 0.000 0.278 252 G HA3 0.209 4.171 3.960 0.003 0.000 0.278 252 G C 0.204 175.120 174.900 0.027 0.000 1.349 252 G CA -0.531 44.559 45.100 -0.016 0.000 1.037 252 G HN 0.104 nan 8.290 nan 0.000 0.508 253 R N -1.065 119.431 120.500 -0.006 0.000 2.490 253 R HA 0.048 4.390 4.340 0.003 0.000 0.280 253 R C -0.903 175.404 176.300 0.011 0.000 1.077 253 R CA -0.348 55.767 56.100 0.025 0.000 1.065 253 R CB 0.847 31.127 30.300 -0.033 0.000 1.003 253 R HN 0.518 nan 8.270 nan 0.000 0.470 254 Y N 3.816 124.110 120.300 -0.010 0.000 2.517 254 Y HA 0.004 4.556 4.550 0.003 0.000 0.341 254 Y C 0.941 176.830 175.900 -0.018 0.000 1.247 254 Y CA 0.227 58.331 58.100 0.006 0.000 1.774 254 Y CB -0.224 38.266 38.460 0.049 0.000 1.641 254 Y HN 0.527 nan 8.280 nan 0.000 0.457 255 L N 3.547 124.646 121.223 -0.207 0.000 2.558 255 L HA 0.102 4.444 4.340 0.003 0.000 0.225 255 L C 0.686 177.425 176.870 -0.220 0.000 1.128 255 L CA 0.212 54.927 54.840 -0.209 0.000 0.868 255 L CB -0.193 41.621 42.059 -0.408 0.000 1.006 255 L HN 0.516 nan 8.230 nan 0.000 0.454 256 R N 0.425 120.738 120.500 -0.313 0.000 3.157 256 R HA -0.128 4.214 4.340 0.003 0.000 0.259 256 R C 0.567 176.363 176.300 -0.839 0.000 1.018 256 R CA 0.162 55.925 56.100 -0.562 0.000 0.678 256 R CB -2.121 27.916 30.300 -0.438 0.000 1.225 256 R HN 0.606 nan 8.270 nan 0.000 0.408 257 G N -0.852 107.554 108.800 -0.658 0.000 2.513 257 G HA2 -0.294 3.668 3.960 0.003 0.000 0.227 257 G HA3 -0.294 3.668 3.960 0.003 0.000 0.227 257 G C -0.270 174.134 174.900 -0.826 0.000 1.176 257 G CA -0.244 44.251 45.100 -1.009 0.000 0.967 257 G HN 0.280 nan 8.290 nan 0.000 0.587 258 T N 1.885 116.149 114.554 -0.482 0.000 2.870 258 T HA 0.570 4.922 4.350 0.003 0.000 0.300 258 T C 0.063 174.675 174.700 -0.147 0.000 0.989 258 T CA 1.101 63.049 62.100 -0.253 0.000 1.139 258 T CB 0.588 69.410 68.868 -0.077 0.000 0.920 258 T HN 1.057 nan 8.240 nan 0.000 0.537 259 H N -0.716 118.292 119.070 -0.104 0.000 2.717 259 H HA 0.658 5.216 4.556 0.003 0.000 0.366 259 H C 1.075 176.402 175.328 -0.002 0.000 1.132 259 H CA -1.122 54.887 56.048 -0.066 0.000 1.180 259 H CB 1.015 30.730 29.762 -0.078 0.000 1.678 259 H HN 0.483 nan 8.280 nan 0.000 0.537 260 G N 1.387 110.250 108.800 0.105 0.000 2.414 260 G HA2 -0.174 3.788 3.960 0.003 0.000 0.215 260 G HA3 -0.174 3.788 3.960 0.003 0.000 0.215 260 G C 0.230 175.226 174.900 0.160 0.000 1.188 260 G CA 0.416 45.568 45.100 0.086 0.000 0.783 260 G HN 0.838 nan 8.290 nan 0.000 0.537 261 S N 0.042 115.861 115.700 0.199 0.000 2.554 261 S HA 0.100 4.572 4.470 0.003 0.000 0.290 261 S C -0.342 174.471 174.600 0.354 0.000 1.309 261 S CA -0.564 57.769 58.200 0.223 0.000 1.047 261 S CB 0.609 63.895 63.200 0.144 0.000 0.828 261 S HN 0.249 nan 8.310 nan 0.000 0.509 262 F N 2.956 122.993 119.950 0.146 0.000 2.390 262 F HA 0.498 5.027 4.527 0.004 0.000 0.361 262 F C 1.005 176.939 175.800 0.224 0.000 1.124 262 F CA -0.545 57.542 58.000 0.145 0.000 1.149 262 F CB -0.238 38.807 39.000 0.075 0.000 1.160 262 F HN 1.109 nan 8.300 nan 0.000 0.501 263 A N 4.221 126.827 122.820 -0.356 0.000 2.816 263 A HA -0.339 3.983 4.320 0.003 0.000 0.270 263 A C 0.899 178.492 177.584 0.015 0.000 1.413 263 A CA 1.389 53.162 52.037 -0.440 0.000 0.866 263 A CB -2.691 15.340 19.000 -1.615 0.000 1.032 263 A HN 0.945 nan 8.150 nan 0.000 0.642 264 N N -0.018 118.751 118.700 0.115 0.000 2.273 264 N HA 0.385 5.127 4.740 0.003 0.000 0.231 264 N C 0.513 175.969 175.510 -0.089 0.000 1.134 264 N CA 0.794 53.895 53.050 0.086 0.000 0.856 264 N CB -0.234 38.294 38.487 0.068 0.000 1.068 264 N HN 0.797 nan 8.380 nan 0.000 0.510 265 G N 0.003 108.728 108.800 -0.125 0.000 2.753 265 G HA2 0.531 4.493 3.960 0.003 0.000 0.285 265 G HA3 0.531 4.493 3.960 0.003 0.000 0.285 265 G C -0.243 174.610 174.900 -0.077 0.000 1.344 265 G CA -0.954 44.016 45.100 -0.216 0.000 1.050 265 G HN 0.209 nan 8.290 nan 0.000 0.532 266 I N 2.342 122.879 120.570 -0.054 0.000 2.472 266 I HA 0.067 4.239 4.170 0.003 0.000 0.305 266 I C -0.433 175.795 176.117 0.185 0.000 1.196 266 I CA -0.131 61.178 61.300 0.014 0.000 1.613 266 I CB -0.913 37.095 38.000 0.014 0.000 1.501 266 I HN 0.125 nan 8.210 nan 0.000 0.754 267 N N 5.430 124.213 118.700 0.139 0.000 2.361 267 N HA 0.371 5.113 4.740 0.003 0.000 0.302 267 N C -1.287 174.409 175.510 0.310 0.000 1.074 267 N CA -0.468 52.732 53.050 0.250 0.000 0.850 267 N CB 2.629 41.246 38.487 0.217 0.000 1.228 267 N HN 0.495 nan 8.380 nan 0.000 0.491 268 W N 3.278 124.683 121.300 0.176 0.000 2.587 268 W HA 0.226 4.888 4.660 0.004 0.000 0.324 268 W C 0.754 177.254 176.519 -0.032 0.000 1.008 268 W CA -0.578 56.828 57.345 0.102 0.000 1.265 268 W CB 1.279 30.837 29.460 0.162 0.000 1.328 268 W HN 0.649 nan 8.180 nan 0.000 0.432 269 K N 1.867 122.072 120.400 -0.327 0.000 2.032 269 K HA -0.178 4.144 4.320 0.003 0.000 0.209 269 K C 1.684 178.123 176.600 -0.268 0.000 1.048 269 K CA 2.325 58.302 56.287 -0.516 0.000 0.927 269 K CB -0.066 31.964 32.500 -0.783 0.000 0.712 269 K HN 0.417 nan 8.250 nan 0.000 0.441 270 S N -0.810 114.784 115.700 -0.176 0.000 2.561 270 S HA 0.047 4.519 4.470 0.003 0.000 0.225 270 S C 1.494 176.189 174.600 0.159 0.000 0.977 270 S CA 0.231 58.418 58.200 -0.022 0.000 0.926 270 S CB 0.210 63.389 63.200 -0.035 0.000 0.769 270 S HN 0.419 nan 8.310 nan 0.000 0.533 271 G N 2.162 111.189 108.800 0.378 0.000 2.908 271 G HA2 0.169 4.131 3.960 0.003 0.000 0.188 271 G HA3 0.169 4.131 3.960 0.003 0.000 0.188 271 G C 0.917 175.895 174.900 0.130 0.000 1.903 271 G CA -0.274 45.030 45.100 0.340 0.000 0.883 271 G HN 0.293 nan 8.290 nan 0.000 0.515 272 K N 1.070 121.522 120.400 0.086 0.000 2.387 272 K HA 0.303 4.625 4.320 0.003 0.000 0.198 272 K C 0.979 177.518 176.600 -0.103 0.000 1.022 272 K CA 0.648 56.825 56.287 -0.182 0.000 1.128 272 K CB 0.406 32.525 32.500 -0.634 0.000 0.853 272 K HN 0.780 nan 8.250 nan 0.000 0.523 273 G N 0.678 109.445 108.800 -0.055 0.000 2.610 273 G HA2 -0.276 3.686 3.960 0.003 0.000 0.304 273 G HA3 -0.276 3.686 3.960 0.003 0.000 0.304 273 G C -0.179 174.661 174.900 -0.099 0.000 1.309 273 G CA -0.640 44.388 45.100 -0.120 0.000 0.906 273 G HN 0.083 nan 8.290 nan 0.000 0.521 274 Y N 1.179 121.473 120.300 -0.010 0.000 2.490 274 Y HA 0.248 4.800 4.550 0.003 0.000 0.281 274 Y C 2.176 178.038 175.900 -0.063 0.000 1.174 274 Y CA 0.807 58.869 58.100 -0.065 0.000 1.295 274 Y CB 0.397 38.808 38.460 -0.082 0.000 1.062 274 Y HN 0.414 nan 8.280 nan 0.000 0.522 275 N N -1.259 117.436 118.700 -0.007 0.000 2.299 275 N HA 0.015 4.756 4.740 0.003 0.000 0.246 275 N C -1.353 173.777 175.510 -0.633 0.000 1.254 275 N CA 0.109 52.916 53.050 -0.404 0.000 0.879 275 N CB 0.697 39.093 38.487 -0.151 0.000 1.214 275 N HN 0.139 nan 8.380 nan 0.000 0.510 276 Y N 0.786 120.843 120.300 -0.406 0.000 2.386 276 Y HA 0.358 4.910 4.550 0.003 0.000 0.334 276 Y C -0.915 174.959 175.900 -0.043 0.000 1.002 276 Y CA -0.850 57.102 58.100 -0.247 0.000 1.068 276 Y CB 1.664 39.966 38.460 -0.263 0.000 1.203 276 Y HN -0.188 nan 8.280 nan 0.000 0.443 277 S N 6.261 121.815 115.700 -0.244 0.000 2.498 277 S HA 0.431 4.902 4.470 0.003 0.000 0.324 277 S C -1.054 173.470 174.600 -0.127 0.000 1.071 277 S CA -0.359 57.794 58.200 -0.078 0.000 1.113 277 S CB -0.096 63.026 63.200 -0.130 0.000 0.976 277 S HN 0.592 nan 8.310 nan 0.000 0.462 278 Y N 3.251 123.592 120.300 0.070 0.000 2.757 278 Y HA 0.014 4.566 4.550 0.003 0.000 0.344 278 Y C 1.798 177.534 175.900 -0.272 0.000 1.263 278 Y CA 0.547 58.668 58.100 0.036 0.000 1.493 278 Y CB 0.578 39.028 38.460 -0.017 0.000 1.342 278 Y HN 0.692 nan 8.280 nan 0.000 0.627 279 K N 0.541 120.682 120.400 -0.431 0.000 2.116 279 K HA 0.091 4.413 4.320 0.003 0.000 0.203 279 K C -0.545 175.919 176.600 -0.228 0.000 1.052 279 K CA 0.842 56.578 56.287 -0.917 0.000 0.952 279 K CB 0.238 31.830 32.500 -1.515 0.000 0.729 279 K HN 0.418 nan 8.250 nan 0.000 0.446 280 V N 0.319 120.141 119.914 -0.153 0.000 2.841 280 V HA 0.313 4.435 4.120 0.003 0.000 0.310 280 V C -1.250 174.770 176.094 -0.123 0.000 1.090 280 V CA -0.871 61.374 62.300 -0.091 0.000 0.930 280 V CB 1.791 33.538 31.823 -0.127 0.000 1.014 280 V HN 0.211 nan 8.190 nan 0.000 0.425 281 S N 3.682 119.310 115.700 -0.121 0.000 2.572 281 S HA 0.686 5.158 4.470 0.003 0.000 0.274 281 S C -1.396 173.089 174.600 -0.192 0.000 1.150 281 S CA -0.596 57.494 58.200 -0.183 0.000 0.944 281 S CB 1.755 64.871 63.200 -0.141 0.000 1.071 281 S HN 0.777 nan 8.310 nan 0.000 0.479 282 E N 3.534 123.593 120.200 -0.235 0.000 2.275 282 E HA 0.439 4.790 4.350 0.003 0.000 0.270 282 E C -1.185 175.208 176.600 -0.346 0.000 0.882 282 E CA -0.605 55.626 56.400 -0.281 0.000 0.758 282 E CB 2.249 31.797 29.700 -0.253 0.000 1.195 282 E HN 0.652 nan 8.360 nan 0.000 0.419 283 M N 3.246 122.548 119.600 -0.495 0.000 2.243 283 M HA 0.421 4.903 4.480 0.003 0.000 0.324 283 M C -0.656 175.118 176.300 -0.878 0.000 1.031 283 M CA -0.642 54.242 55.300 -0.692 0.000 0.949 283 M CB 1.623 33.696 32.600 -0.879 0.000 1.615 283 M HN 0.357 nan 8.290 nan 0.000 0.430 284 K N 1.631 121.755 120.400 -0.458 0.000 2.527 284 K HA 0.825 5.147 4.320 0.003 0.000 0.260 284 K C -1.361 175.396 176.600 0.261 0.000 0.937 284 K CA -1.000 55.224 56.287 -0.105 0.000 0.826 284 K CB 2.274 34.689 32.500 -0.141 0.000 1.359 284 K HN 0.540 nan 8.250 nan 0.000 0.434 285 V N -1.431 118.761 119.914 0.463 0.000 2.864 285 V HA 0.781 4.903 4.120 0.003 0.000 0.314 285 V C -0.796 175.498 176.094 0.333 0.000 1.073 285 V CA -0.943 61.652 62.300 0.490 0.000 0.956 285 V CB 1.807 33.856 31.823 0.377 0.000 1.023 285 V HN 1.000 nan 8.190 nan 0.000 0.435 286 R N 2.424 122.965 120.500 0.068 0.000 2.604 286 R HA 0.558 4.900 4.340 0.003 0.000 0.270 286 R C -3.152 173.033 176.300 -0.192 0.000 1.052 286 R CA -1.824 54.085 56.100 -0.319 0.000 0.902 286 R CB 2.836 32.452 30.300 -1.140 0.000 1.233 286 R HN 0.618 nan 8.270 nan 0.000 0.455 287 P HA -0.016 nan 4.420 nan 0.000 0.262 287 P C -0.703 176.526 177.300 -0.118 0.000 1.182 287 P CA 0.331 63.366 63.100 -0.108 0.000 0.761 287 P CB 0.781 32.414 31.700 -0.111 0.000 0.795 288 A N 0.000 122.787 122.820 -0.055 0.000 2.254 288 A HA 0.000 4.322 4.320 0.003 0.000 0.244 288 A CA 0.000 52.014 52.037 -0.038 0.000 0.836 288 A CB 0.000 19.004 19.000 0.006 0.000 0.831 288 A HN 0.000 nan 8.150 nan 0.000 0.486